Data quality metrics extracted from 7if5.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "7ebb58d453260cd0b5ef39b7be64fbcb",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.27,
    "b": 73.04,
    "c": 52.50,
    "alpha": 90.00,
    "beta": 109.31,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.72,1.14],
    "number_observations": 383862,
    "number_observations_unique": 111086,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 9.76
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.21,1.14],
      "number_observations": 58611,
      "number_observations_unique": 16889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.316
        },
        {
          "type": "R(meas)",
          "value": 1.553
        },
        {
          "type": "I/SigI",
          "value": 0.84
        },
        {
          "type": "CC(1/2)",
          "value": 0.393
        }
      ]
    },
    {
      "resolution_limits": [1.29,1.21],
      "number_observations": 55967,
      "number_observations_unique": 16652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.998
        },
        {
          "type": "R(meas)",
          "value": 1.186
        },
        {
          "type": "I/SigI",
          "value": 1.10
        },
        {
          "type": "CC(1/2)",
          "value": 0.493
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.29],
      "number_observations": 54468,
      "number_observations_unique": 15705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.748
        },
        {
          "type": "I/SigI",
          "value": 1.81
        },
        {
          "type": "CC(1/2)",
          "value": 0.704
        }
      ]
    },
    {
      "resolution_limits": [1.53,1.39],
      "number_observations": 51418,
      "number_observations_unique": 14659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 3.27
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.53],
      "number_observations": 45187,
      "number_observations_unique": 13166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 5.92
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.71],
      "number_observations": 42624,
      "number_observations_unique": 11934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 12.43
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.41,1.97],
      "number_observations": 33053,
      "number_observations_unique": 9889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 23.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.41,2.41],
      "number_observations": 27772,
      "number_observations_unique": 7852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):